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RbNaPu2Br8

Alexandria ALEX

Alex-ID: agm004907971 · Space group: P2/m (#10)

Basic Information

Formula
RbNaPu2Br8
Alex-ID
agm004907971
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
468.52
ų
Cell a
7.3420
Å
Cell b
7.1343
Å
Cell c
8.9750
Å
α angle
89.98
°
β angle
89.99
°
γ angle
85.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaPu2Br8
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Pu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-1.5430
eV/atom
Corrected total energy
-62.8496
eV
Raw total energy
-62.8496
eV

Electronic Structure

Indirect band gap
0.0048
eV
Direct band gap
0.0115
eV
DOS at Fermi level
22.6798
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb2NaPuBr6 PuBr3 NaBr

Computed at

2023-01-01 22:23:12.330201

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004907971).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004907971
data_agm004907971
_cell_length_a     7.34196
_cell_length_b     7.13426
_cell_length_c     8.97499
_cell_angle_alpha  89.98028
_cell_angle_beta   89.98710
_cell_angle_gamma  85.29792
_cell_volume       468.52280
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50002 0.50001 0.75588 1.00000
  Pu2 Pu 0.49998 0.49999 0.24412 1.00000
  Br1 Br 0.17111 0.73354 0.22473 1.00000
  Br2 Br 0.63637 0.72139 0.99993 1.00000
  Br3 Br 0.82878 0.26633 0.22462 1.00000
  Br4 Br 0.82889 0.26646 0.77527 1.00000
  Br5 Br 0.36363 0.27861 0.00007 1.00000
  Br6 Br 0.17122 0.73367 0.77538 1.00000
  Br7 Br 0.62216 0.71653 0.49989 1.00000
  Br8 Br 0.37784 0.28347 0.50011 1.00000
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